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Sc6Co2CuAu3

Alexandria ALEX

Alex-ID: agm048613404 · Space group: C2/m (#12)

Basic Information

Formula
Sc6Co2CuAu3
Alex-ID
agm048613404
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
214.27
ų
Cell a
7.2758
Å
Cell b
7.2758
Å
Cell c
8.1470
Å
α angle
57.67
°
β angle
122.33
°
γ angle
143.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6Co2CuAu3
Sc
6.00 · 50.0%
Co
2.00 · 16.7%
Cu
1.00 · 8.3%
Au
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0081
eV/atom
Formation energy
-0.5583
eV/atom
Corrected total energy
-72.9284
eV
Raw total energy
-72.9283
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
7.3189
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C3D6_407_spg2

Decomposition

Sc6Co3Cu2Au Sc6Co3CuAu2 ScAu

Computed at

2024-12-23 13:21:52

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm048613404).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm048613404
data_agm048613404
_cell_length_a     7.27579
_cell_length_b     7.27579
_cell_length_c     8.14696
_cell_angle_alpha  57.67053
_cell_angle_beta   122.32947
_cell_angle_gamma  143.01492
_cell_volume       214.27159
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sc1 Sc 0.42288 0.57712 0.26904 1.00000
  Sc2 Sc 0.24553 0.75447 0.72681 1.00000
  Sc3 Sc 0.57712 0.42288 0.73096 1.00000
  Sc4 Sc 0.09436 0.90564 0.27261 1.00000
  Sc5 Sc 0.75447 0.24553 0.27319 1.00000
  Sc6 Sc 0.90564 0.09436 0.72739 1.00000
  Co1 Co 0.33159 0.66841 0.49761 1.00000
  Co2 Co 0.66841 0.33159 0.50239 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.16459 0.83541 0.99372 1.00000
  Au2 Au 0.83541 0.16459 0.00628 1.00000
  Au3 Au 0.50000 0.50000 0.00000 1.00000
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